<xsd:element name="molecule" id="el.molecule">
<xsd:annotation>
<xsd:documentation>
<h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">A container for atoms, bonds and submolecules.</h:div>
<h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">
<h:p>
<h:tt>molecule</h:tt> is a container for atoms, bonds and submolecules along
with properties such as crystal and non-builtin properties. It should either
contain <h:tt>molecule</h:tt> or *Array for atoms and bonds. A molecule
can be empty (e.g. we just know its name, id, etc.)</h:p>
<h:p>"Molecule" need not represent a chemically meaningful molecule. It
can contain atoms with bonds (as in the solid-sate) and it could
simply carry a name (e.g. "taxol") without formal representation
of the structure. It can contain "sub molecules", which are often
discrete subcomponents (e.g. guest-host).</h:p>
<h:p>Molecule can contain a <list> element to contain data
related to the molecule.
Within this can be string/float/integer and other nested lists</h:p>
</h:div>
<h:div xmlns:h="http://www.w3.org/1999/xhtml">
<h:p>Normally molecule will not contain fragment or fragmentList</h:p>
</h:div>
<h:div class="example" href="molecule1.xml" xmlns:h="http://www.w3.org/1999/xhtml" />
<h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">Revised content model to allow any order of lengths, angles, torsions 2003-01-01..</h:div>
<h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">Added role attribute 2003-03-19..</h:div>
<h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">2006-05-21. PMR changed content model to (A|B|C...)*</h:div>
<h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">2006-11-24. PMR removed @tail, @head, @countExpression, @repeat</h:div>
</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:annotation>
<xsd:documentation>
<h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">The float|integer|string children are for compatibility with CML-1 and are deprecated. scalar|array|matrix should be used instead.</h:div>
</xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element ref="angle" />
<xsd:element ref="arg" />
<xsd:element ref="array" />
<xsd:element ref="atomArray" />
<xsd:element ref="bondArray" />
<xsd:element ref="crystal" />
<xsd:element ref="electron" />
<xsd:element ref="formula" />
<xsd:element ref="identifier" />
<xsd:element ref="join" />
<xsd:element ref="label" />
<xsd:element ref="length" />
<xsd:element ref="list" />
<xsd:element ref="matrix" />
<xsd:element ref="metadataList" />
<xsd:element ref="molecule" />
<xsd:element ref="name" />
<xsd:element ref="propertyList" />
<xsd:element ref="scalar" />
<xsd:element ref="symmetry" />
<xsd:element ref="torsion" />
<xsd:element ref="zMatrix" />
</xsd:choice>
</xsd:sequence>
<xsd:attributeGroup ref="dictRef" />
<xsd:attributeGroup ref="convention" />
<xsd:attributeGroup ref="title" />
<xsd:attributeGroup ref="id" />
<xsd:attributeGroup ref="ref" />
<xsd:attributeGroup ref="idgen" />
<xsd:attributeGroup ref="process" />
<xsd:attributeGroup ref="formula" />
<xsd:attributeGroup ref="count" />
<xsd:attributeGroup ref="chirality" />
<xsd:attributeGroup ref="formalCharge" />
<xsd:attributeGroup ref="spinMultiplicity" />
<xsd:attributeGroup ref="symmetryOriented" />
<xsd:attributeGroup ref="role">
<xsd:annotation>
<xsd:documentation>
<h:div class="specific" xmlns:h="http://www.w3.org/1999/xhtml">
<h:p>No formal semantics (yet). The role describes the purpose of the molecule element at this stage in the information. Examples can be "conformation", "dynamicsStep", "vibration", "valenceBondIsomer", etc. This attribute may be used by applications to determine how to present a set of molecule elements.</h:p>
</h:div>
</xsd:documentation>
</xsd:annotation>
</xsd:attributeGroup>
</xsd:complexType>
</xsd:element>
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XSD Schema Diagram:
